LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
  using 1 OpenMP thread(s) per MPI task
# fcc cobalt in a 3d periodic box

clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
  using 1 OpenMP thread(s) per MPI task
units		metal
atom_style 	spin

dimension 	3
boundary 	p p p

# necessary for the serial algorithm (sametag)
atom_modify 	map array

lattice fcc 	3.54
Lattice spacing in x,y,z = 3.54 3.54 3.54
region box 	block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 	1 box
Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
  1 by 2 by 2 MPI processor grid
create_atoms 	1 box
Created 500 atoms
  create_atoms CPU = 0.000688791 secs

# setting mass, mag. moments, and interactions for fcc cobalt

mass		1 58.93

#set 		group all spin/random 31 1.72
set 		group all spin 1.72 0.0 0.0 1.0
  500 settings made for spin
velocity 	all create 100 4928459 rot yes dist gaussian

pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff 	* * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885

neighbor 	0.1 bin
neigh_modify 	every 10 check yes delay 20

fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
fix_modify 	1 energy yes

fix 		2 all langevin/spin 0.0 0.0 21

fix 		3 all nve/spin lattice moving
timestep	0.0001

# compute and output options

compute 	out_mag    all spin
compute 	out_pe     all pe
compute 	out_ke     all ke
compute 	out_temp   all temp

variable 	magx      equal c_out_mag[1]
variable 	magy      equal c_out_mag[2]
variable 	magz      equal c_out_mag[3]
variable 	magnorm   equal c_out_mag[4]
variable 	emag      equal c_out_mag[5]
variable 	tmag      equal c_out_mag[6]

thermo_style    custom step time v_magx v_magy v_magnorm pe v_emag temp etotal
thermo          50

# compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
# dump 		1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]

run 		1000
Neighbor list info ...
  update every 10 steps, delay 20 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.59954
  ghost atom cutoff = 6.59954
  binsize = 3.29977, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual, half/full from (2)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
  (2) pair spin/exchange, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.664 | 5.664 | 5.664 Mbytes
Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng 
       0            0            0            0            1   -2285.0679   -94.095041    100.00543   -2278.6175 
      50        0.005            0            0            1   -2284.7564   -94.094967    95.176149   -2278.6175 
     100         0.01            0            0            1   -2283.8977   -94.094606    81.863661   -2278.6175 
     150        0.015            0            0            1   -2282.7006    -94.09362    63.303924   -2278.6175 
     200         0.02            0            0            1    -2281.452   -94.091648     43.94572   -2278.6174 
     250        0.025            0            0            1   -2280.4374    -94.08853    28.216468   -2278.6174 
     300         0.03            0            0            1    -2279.859   -94.084466    19.248729   -2278.6174 
     350        0.035            0            0            1     -2279.78   -94.080048    18.024631   -2278.6174 
     400         0.04            0            0            1   -2280.1196   -94.076134    23.288369   -2278.6174 
     450        0.045            0            0            1    -2280.697   -94.073612    32.240137   -2278.6175 
     500         0.05            0            0            1    -2281.305   -94.073124    41.666374   -2278.6175 
     550        0.055            0            0            1   -2281.7792   -94.074853    49.019175   -2278.6175 
     600         0.06            0            0            1   -2282.0409   -94.078438    53.075365   -2278.6175 
     650        0.065            0            0            1   -2282.1031   -94.083056    54.040647   -2278.6175 
     700         0.07            0            0            1   -2282.0468   -94.087642    53.167271   -2278.6175 
     750        0.075            0            0            1   -2281.9765    -94.09119    52.076935   -2278.6174 
     800         0.08            0            0            1   -2281.9742   -94.093023    52.041607   -2278.6174 
     850        0.085            0            0            1   -2282.0669    -94.09296    53.478909   -2278.6174 
     900         0.09            0            0            1   -2282.2193   -94.091331    55.842481   -2278.6175 
     950        0.095            0            0            1    -2282.354   -94.088827    57.930866   -2278.6175 
    1000          0.1            0            0            1   -2282.3885   -94.086262    58.464579   -2278.6175 
Loop time of 2.75 on 4 procs for 1000 steps with 500 atoms

Performance: 3.142 ns/day, 7.639 hours/ns, 363.637 timesteps/s
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.57529    | 0.60652    | 0.63664    |   3.2 | 22.06
Neigh   | 0.0026889  | 0.0029447  | 0.0030761  |   0.3 |  0.11
Comm    | 0.10943    | 0.14471    | 0.17847    |   7.5 |  5.26
Output  | 0.00045419 | 0.00050056 | 0.00060511 |   0.0 |  0.02
Modify  | 1.9865     | 1.9926     | 1.998      |   0.3 | 72.46
Other   |            | 0.002738   |            |       |  0.10

Nlocal:    125 ave 132 max 116 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Nghost:    1099 ave 1108 max 1092 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Neighs:    6033 ave 6372 max 5495 min
Histogram: 1 0 0 0 0 0 0 2 0 1
FullNghs:  12066 ave 12964 max 10977 min
Histogram: 1 0 0 0 0 1 1 0 0 1

Total # of neighbors = 48264
Ave neighs/atom = 96.528
Neighbor list builds = 6
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:02
